CID 2763346

50371-52-3

Structural Information

Molecular Formula

C₆H₂Br₂Cl₃NO

SMILES

C1=C(NC(=C1Br)Br)C(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C6H2Br2Cl3NO/c7-2-1-3(12-5(2)8)4(13)6(9,10)11/h1,12H

InChIKey

UPHLPKSZCXJTRC-UHFFFAOYSA-N

Compound name

2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 366.75687 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	367.76415	153.5
[M+Na]+	389.74609	167.9
[M-H]-	365.74959	157.8
[M+NH4]+	384.79069	171.7
[M+K]+	405.72003	148.8
[M+H-H2O]+	349.75413	162.6
[M+HCOO]-	411.75507	155.7
[M+CH3COO]-	425.77072	206.6
[M+Na-2H]-	387.73154	157.6
[M]+	366.75632	186.4
[M]-	366.75742	186.4

Literature stripe

literature stripe

Patent stripe

patents stripe